1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-(2-hydroxyphenoxy)ethan-1-one

• ChemBase编号: 860619
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: N1(C(=O)COc2c(O)cccc2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)COc1ccccc1O
• InChI: InChI=1S/C19H21FN2O3/c20-14-7-9-15(10-8-14)21-16-4-3-11-22(12-16)19(24)13-25-18-6-2-1-5-17(18)23/h1-2,5-10,16,21,23H,3-4,11-13H2
• InChIKey: HGZIDEMYVLOTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-(2-hydroxyphenoxy)ethan-1-one
• IUPAC传统名: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-(2-hydroxyphenoxy)ethanone
• 别名: 2-(2-{3-[(4-fluorophenyl)amino]-1-piperidinyl}-2-oxoethoxy)phenol

理论计算性质

JChem

• Acid pKa: 9.925741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4583137
• LogD (pH = 7.4): 2.511149
• Log P: 2.5131676
• 摩尔折射率: 93.9127 cm^3
• 极化性: 35.398228 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.64
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5